N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide

C21H26N4O3S — CID 99970925

IUPACN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESCN1CCN(c2ccc(CNC(=O)CSCc3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIInChI=1S/C21H26N4O3S/c1-23-10-12-24(13-11-23)19-6-2-17(3-7-19)14-22-21(26)16-29-15-18-4-8-20(9-5-18)25(27)28/h2-9H,10-16H2,1H3,(H,22,26)
InChIKeySYDOUOWLWYWYIK-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.90
Rot. Bonds8

About N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide

N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide (PubChem CID 99970925) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
PubChem CID99970925
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC NameN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESCN1CCN(c2ccc(CNC(=O)CSCc3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIInChI=1S/C21H26N4O3S/c1-23-10-12-24(13-11-23)19-6-2-17(3-7-19)14-22-21(26)16-29-15-18-4-8-20(9-5-18)25(27)28/h2-9H,10-16H2,1H3,(H,22,26)
InChIKeySYDOUOWLWYWYIK-UHFFFAOYSA-N
XLogP2.90
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-nitrophenyl)methylsulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 100508821
N-[(4-imidazol-1-ylphenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 92672064
2-[(4-fluorophenyl)methylsulfanyl]-N-[(4-piperidin-1-ylphenyl)methyl]acetamide
CID 92679367
(4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 58993930
2-(4-methylphenyl)sulfanyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
CID 99970874
2-benzylsulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 3920924
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 30857592
N-(2-tert-butylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 2288011
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
CID 56517207
1-methyl-4-(4-nitrophenyl)piperazine;4-(4-methylpiperazin-1-yl)aniline
CID 69123468
4-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-nitrobenzamide
CID 99970857
N-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide
CID 2957852

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide (CID 99970925) is N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide is CN1CCN(c2ccc(CNC(=O)CSCc3ccc([N+](=O)[O-])cc3)cc2)CC1.
What is the InChIKey of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The InChIKey is SYDOUOWLWYWYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-23-10-12-24(13-11-23)19-6-2-17(3-7-19)14-22-21(26)16-29-15-18-4-8-20(9-5-18)25(27)28/h2-9H,10-16H2,1H3,(H,22,26).
What are the key properties of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide has a molecular weight of 414.53 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 99970925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).